propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate

C17H19F2N3O4 — CID 170301548

IUPACpropan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESCC(C)OC(=O)C(Cc1ncccn1)OC(=O)NC1=C(F)CCC=C1F
InChIInChI=1S/C17H19F2N3O4/c1-10(2)25-16(23)13(9-14-20-7-4-8-21-14)26-17(24)22-15-11(18)5-3-6-12(15)19/h4-5,7-8,10,13H,3,6,9H2,1-2H3,(H,22,24)
InChIKeyAKAAHIAZDROHCB-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.89
Rot. Bonds6

About propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate

propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate (PubChem CID 170301548) has the molecular formula C17H19F2N3O4 and a molecular weight of 367.35 g/mol. Its IUPAC name is propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate
PubChem CID170301548
Molecular FormulaC17H19F2N3O4
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Namepropan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESCC(C)OC(=O)C(Cc1ncccn1)OC(=O)NC1=C(F)CCC=C1F
InChIInChI=1S/C17H19F2N3O4/c1-10(2)25-16(23)13(9-14-20-7-4-8-21-14)26-17(24)22-15-11(18)5-3-6-12(15)19/h4-5,7-8,10,13H,3,6,9H2,1-2H3,(H,22,24)
InChIKeyAKAAHIAZDROHCB-UHFFFAOYSA-N
XLogP2.89
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyloxy]-3-pyrimidin-2-ylpropanoate
CID 154659520
propan-2-yl 2-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
CID 154659521
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 165031141
methyl 3-amino-2-methyl-4-pyrimidin-2-ylbutanoate
CID 171618148
propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 123197876
benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid
CID 158925852
3-hydroxy-4-pyrimidin-2-ylbutan-2-one
CID 137472987
dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate
CID 103972762
propan-2-yl N-methyl-N-(pyrimidin-2-ylmethyl)carbamate
CID 177326284
propan-2-yl (2R)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 135396257
(2R)-1-pyrimidin-2-ylpropan-2-amine
CID 95028657
methyl 2-(pyrimidin-2-ylmethylamino)propanoate
CID 62699544

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The IUPAC name of propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate (CID 170301548) is propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate.
What is the SMILES notation for propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The canonical SMILES for propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate is CC(C)OC(=O)C(Cc1ncccn1)OC(=O)NC1=C(F)CCC=C1F.
What is the InChIKey of propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The InChIKey is AKAAHIAZDROHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O4/c1-10(2)25-16(23)13(9-14-20-7-4-8-21-14)26-17(24)22-15-11(18)5-3-6-12(15)19/h4-5,7-8,10,13H,3,6,9H2,1-2H3,(H,22,24).
What are the key properties of propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate?
propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate has a molecular weight of 367.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2,6-difluorocyclohexa-1,5-dien-1-yl)carbamoyloxy]-3-pyrimidin-2-ylpropanoate is sourced from PubChem (CID 170301548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).